============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 10.243 -0.936 4.846 -99.200 -91.000 TRP 8 1.040 2.311 -6.470 1.957 -99.200 -91.000 TRP6 8 1.020 4.508 -7.216 1.537 -99.200 -91.000 TYR 11 0.840 2.747 -6.470 -4.858 -99.200 -91.000 TYR 12 0.840 -2.265 -3.516 0.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A14 GLY 651 HA2 0.27 -0.10 0.08 -0.51 4.01 3.75 2bn6A14 GLY 651 HA3 0.09 0.02 0.20 -0.51 4.01 3.81 2bn6A14 ALA 652 H 0.22 0.11 -0.06 -0.55 8.40 8.13 2bn6A14 ALA 652 HA 0.07 0.11 0.44 -0.75 4.34 4.21 2bn6A14 ALA 652 HB3 0.12 0.02 -0.01 -0.04 1.41 1.50 2bn6A14 ASP 653 H 0.35 0.17 -0.02 -0.55 8.40 8.36 2bn6A14 ASP 653 HA -0.07 0.01 0.49 -0.75 4.63 4.30 2bn6A14 ASP 653 HB2 0.04 -0.06 0.06 -0.04 2.71 2.71 2bn6A14 ASP 653 HB3 0.03 0.27 -0.01 -0.04 2.70 2.95 2bn6A14 TYR 654 H -0.41 0.09 0.12 -0.55 8.29 7.54 2bn6A14 TYR 654 HA 0.08 0.20 0.72 -0.75 4.56 4.81 2bn6A14 TYR 654 HB2 -0.16 0.04 -0.00 -0.04 3.06 2.90 2bn6A14 TYR 654 HB3 -0.04 0.16 0.00 -0.04 2.98 3.06 2bn6A14 TYR 654 HD2 -0.06 -0.08 -0.23 -0.04 7.15 6.73 2bn6A14 TYR 654 HE2 -0.03 0.07 -0.01 -0.04 6.85 6.84 2bn6A14 SER 655 H -0.95 0.23 0.12 -0.55 8.46 7.31 2bn6A14 SER 655 HA -0.04 0.12 0.62 -0.75 4.49 4.43 2bn6A14 SER 655 HB2 -0.16 0.06 0.10 -0.04 3.95 3.91 2bn6A14 SER 655 HB3 -0.05 0.14 0.11 -0.04 3.93 4.09 2bn6A14 ALA 656 H -0.06 -0.09 -0.87 -0.55 8.40 6.83 2bn6A14 ALA 656 HA -0.06 0.30 0.84 -0.75 4.34 4.66 2bn6A14 ALA 656 HB3 -0.09 0.04 -0.04 -0.04 1.41 1.27 2bn6A14 GLN 657 H 0.07 0.05 -0.08 -0.55 8.47 7.97 2bn6A14 GLN 657 HA -0.48 0.16 0.42 -0.75 4.36 3.71 2bn6A14 GLN 657 HB2 0.18 -0.00 0.10 -0.04 2.15 2.39 2bn6A14 GLN 657 HB3 -0.13 0.06 -0.02 -0.04 2.02 1.89 2bn6A14 GLN 657 HG2 -0.45 0.01 0.04 -0.04 2.40 1.96 2bn6A14 GLN 657 HG3 -0.13 0.01 0.00 -0.04 2.39 2.24 2bn6A14 GLN 657 HE21 -0.31 -0.03 -0.03 -0.04 6.97 6.57 2bn6A14 GLN 657 HE22 0.09 0.03 0.00 -0.04 7.69 7.77 2bn6A14 TRP 658 H 0.43 0.19 -0.19 -0.55 7.97 7.86 2bn6A14 TRP 658 HA -0.46 0.18 0.61 -0.75 4.62 4.19 2bn6A14 TRP 658 HB2 -0.08 0.02 0.08 -0.04 3.23 3.21 2bn6A14 TRP 658 HB3 -0.22 0.03 -0.05 -0.04 3.23 2.94 2bn6A14 TRP 658 HD1 0.10 0.00 -0.01 -0.04 7.22 7.27 2bn6A14 TRP 658 HE1 0.06 0.03 -0.01 -0.04 10.20 10.23 2bn6A14 TRP 658 HE3 -0.12 -0.14 0.11 -0.04 7.59 7.40 2bn6A14 TRP 658 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.46 2bn6A14 TRP 658 HZ3 0.00 -0.00 0.06 -0.04 7.13 7.15 2bn6A14 TRP 658 HH2 0.04 0.03 0.01 -0.04 7.19 7.23 2bn6A14 ALA 659 H 0.08 0.07 -0.48 -0.55 8.40 7.52 2bn6A14 ALA 659 HA 0.28 0.03 0.36 -0.75 4.34 4.25 2bn6A14 ALA 659 HB3 0.06 0.07 -0.01 -0.04 1.41 1.49 2bn6A14 GLU 660 H -0.22 0.08 -0.87 -0.55 8.60 7.04 2bn6A14 GLU 660 HA -0.03 0.16 0.72 -0.75 4.29 4.38 2bn6A14 GLU 660 HB2 -0.36 0.07 0.13 -0.04 2.09 1.88 2bn6A14 GLU 660 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 2bn6A14 GLU 660 HG2 -0.07 -0.05 -0.11 -0.04 2.34 2.07 2bn6A14 GLU 660 HG3 -0.11 -0.07 -0.08 -0.04 2.34 2.03 2bn6A14 TYR 661 H -0.37 0.22 -0.24 -0.55 8.29 7.36 2bn6A14 TYR 661 HA -0.11 0.13 0.54 -0.75 4.56 4.37 2bn6A14 TYR 661 HB2 -0.49 0.04 0.16 -0.04 3.06 2.73 2bn6A14 TYR 661 HB3 -0.25 -0.03 0.06 -0.04 2.98 2.72 2bn6A14 TYR 661 HD2 -0.44 -0.06 -0.09 -0.04 7.15 6.53 2bn6A14 TYR 661 HE2 -0.34 -0.03 -0.04 -0.04 6.85 6.40 2bn6A14 TYR 662 H -0.10 0.49 -0.22 -0.55 8.29 7.91 2bn6A14 TYR 662 HA 0.06 0.08 0.29 -0.75 4.56 4.24 2bn6A14 TYR 662 HB2 0.06 0.07 -0.08 -0.04 3.06 3.07 2bn6A14 TYR 662 HB3 0.05 0.11 -0.37 -0.04 2.98 2.73 2bn6A14 TYR 662 HD2 0.09 -0.06 -0.17 -0.04 7.15 6.98 2bn6A14 TYR 662 HE2 0.18 -0.02 -0.10 -0.04 6.85 6.87 2bn6A14 ARG 663 H 0.12 0.27 -0.64 -0.55 8.46 7.65 2bn6A14 ARG 663 HA 0.08 -0.05 0.39 -0.75 4.34 4.01 2bn6A14 ARG 663 HB2 0.05 0.16 -0.02 -0.04 1.90 2.04 2bn6A14 ARG 663 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 2bn6A14 ARG 663 HG2 0.08 0.17 0.07 -0.04 1.67 1.95 2bn6A14 ARG 663 HG3 0.04 0.01 0.09 -0.04 1.67 1.77 2bn6A14 ARG 663 HD2 0.07 -0.19 0.00 -0.04 3.22 3.07 2bn6A14 ARG 663 HD3 0.07 0.05 0.02 -0.04 3.22 3.31 2bn6A14 SER 664 H 0.09 0.16 -0.79 -0.55 8.46 7.37 2bn6A14 SER 664 HA 0.03 0.21 0.96 -0.75 4.49 4.94 2bn6A14 SER 664 HB2 0.05 0.07 0.04 -0.04 3.95 4.07 2bn6A14 SER 664 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2bn6A14 VAL 665 H 0.09 0.44 0.10 -0.55 8.24 8.32 2bn6A14 VAL 665 HA 0.02 0.19 0.72 -0.75 4.13 4.30 2bn6A14 VAL 665 HB 0.04 -0.01 0.15 -0.04 2.12 2.25 2bn6A14 VAL 665 HG13 -0.03 -0.06 -0.01 -0.04 0.97 0.83 2bn6A14 VAL 665 HG23 0.19 -0.07 -0.23 -0.04 0.95 0.80 2bn6A14 GLY 666 H 0.05 0.15 -0.78 -0.55 8.43 7.31 2bn6A14 GLY 666 HA2 0.03 0.11 0.40 -0.51 4.01 4.04 2bn6A14 GLY 666 HA3 0.04 -0.00 0.25 -0.51 4.01 3.78 2bn6A14 LYS 667 H 0.10 0.59 -0.02 -0.55 8.42 8.54 2bn6A14 LYS 667 HA -0.00 0.17 0.85 -0.75 4.32 4.58 2bn6A14 LYS 667 HB2 0.33 0.04 -0.08 -0.04 1.87 2.12 2bn6A14 LYS 667 HB3 -0.19 -0.13 0.09 -0.04 1.79 1.52 2bn6A14 LYS 667 HG2 -0.07 -0.04 0.10 -0.04 1.46 1.41 2bn6A14 LYS 667 HG3 0.08 0.20 -0.17 -0.04 1.46 1.52 2bn6A14 LYS 667 HD2 0.30 0.04 -0.05 -0.04 1.69 1.94 2bn6A14 LYS 667 HD3 -0.76 -0.09 -0.03 -0.04 1.68 0.75 2bn6A14 LYS 667 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.81 2bn6A14 LYS 667 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 2bn6A14 ILE 668 H 0.06 0.16 -0.00 -0.55 8.25 7.92 2bn6A14 ILE 668 HA 0.09 0.02 0.03 -0.75 4.18 3.57 2bn6A14 ILE 668 HB 0.05 0.11 0.13 -0.04 1.89 2.14 2bn6A14 ILE 668 HG12 0.04 -0.01 0.08 -0.04 1.49 1.55 2bn6A14 ILE 668 HG13 0.03 0.07 0.03 -0.04 1.21 1.29 2bn6A14 ILE 668 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2bn6A14 ILE 668 HD13 0.02 0.00 -0.23 -0.04 0.88 0.63 2bn6A14 GLU 669 H 0.00 0.05 -0.62 -0.55 8.60 7.48 2bn6A14 GLU 669 HA -0.00 0.17 0.56 -0.75 4.29 4.27 2bn6A14 GLU 669 HB2 -0.02 0.05 0.00 -0.04 2.09 2.09 2bn6A14 GLU 669 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2bn6A14 GLU 669 HG2 -0.02 -0.09 -0.01 -0.04 2.34 2.18 2bn6A14 GLU 669 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 2bn6A14 GLU 670 H -0.08 0.09 -0.04 -0.55 8.60 8.02 2bn6A14 GLU 670 HA -0.11 0.08 0.44 -0.75 4.29 3.94 2bn6A14 GLU 670 HB2 -0.16 0.02 0.14 -0.04 2.09 2.04 2bn6A14 GLU 670 HB3 -0.47 0.06 0.07 -0.04 1.99 1.61 2bn6A14 GLU 670 HG2 -0.40 0.01 0.01 -0.04 2.34 1.91 2bn6A14 GLU 670 HG3 -0.19 -0.07 0.16 -0.04 2.34 2.21 2bn6A14 ALA 671 H -0.05 0.48 -0.63 -0.55 8.40 7.66 2bn6A14 ALA 671 HA 0.27 -0.04 0.32 -0.75 4.34 4.14 2bn6A14 ALA 671 HB3 0.18 0.05 -0.08 -0.04 1.41 1.53 2bn6A14 GLU 672 H 0.01 0.41 -0.30 -0.55 8.60 8.18 2bn6A14 GLU 672 HA 0.03 0.04 0.34 -0.75 4.29 3.94 2bn6A14 GLU 672 HB2 -0.00 0.24 0.17 -0.04 2.09 2.45 2bn6A14 GLU 672 HB3 0.00 -0.02 0.00 -0.04 1.99 1.93 2bn6A14 GLU 672 HG2 0.02 -0.02 0.08 -0.04 2.34 2.37 2bn6A14 GLU 672 HG3 0.01 0.05 0.12 -0.04 2.34 2.48 2bn6A14 ALA 673 H -0.01 0.26 -0.59 -0.55 8.40 7.51 2bn6A14 ALA 673 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2bn6A14 ALA 673 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 2bn6A14 ILE 674 H 0.07 0.34 0.07 -0.55 8.25 8.18 2bn6A14 ILE 674 HA 0.06 0.02 0.38 -0.75 4.18 3.88 2bn6A14 ILE 674 HB 0.31 0.04 0.09 -0.04 1.89 2.28 2bn6A14 ILE 674 HG12 0.04 -0.00 0.12 -0.04 1.49 1.61 2bn6A14 ILE 674 HG13 0.25 -0.02 -0.01 -0.04 1.21 1.39 2bn6A14 ILE 674 HG23 0.40 0.06 -0.13 -0.04 0.93 1.23 2bn6A14 ILE 674 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.85 2bn6A14 GLU 675 H 0.07 0.51 -0.69 -0.55 8.60 7.94 2bn6A14 GLU 675 HA 0.02 0.08 0.49 -0.75 4.29 4.12 2bn6A14 GLU 675 HB2 0.04 0.10 0.11 -0.04 2.09 2.30 2bn6A14 GLU 675 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.94 2bn6A14 GLU 675 HG2 0.02 -0.04 0.06 -0.04 2.34 2.35 2bn6A14 GLU 675 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.22 2bn6A14 LYS 676 H 0.02 0.65 -0.17 -0.55 8.42 8.36 2bn6A14 LYS 676 HA 0.00 0.07 0.54 -0.75 4.32 4.18 2bn6A14 LYS 676 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 2bn6A14 LYS 676 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 2bn6A14 LYS 676 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 2bn6A14 LYS 676 HG3 0.01 0.13 0.25 -0.04 1.46 1.81 2bn6A14 LYS 676 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 2bn6A14 LYS 676 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2bn6A14 LYS 676 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2bn6A14 LYS 676 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2bn6A14 THR 677 H 0.01 0.31 -0.38 -0.55 8.28 7.67 2bn6A14 THR 677 HA 0.04 0.10 0.40 -0.75 4.39 4.17 2bn6A14 THR 677 HB 0.05 -0.11 0.01 -0.04 4.32 4.23 2bn6A14 THR 677 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2bn6A14 LEU 678 H -0.04 0.36 -0.54 -0.55 8.37 7.60 2bn6A14 LEU 678 HA -0.35 -0.25 0.35 -0.75 4.35 3.34 2bn6A14 LEU 678 HB2 -0.08 0.22 0.19 -0.04 1.64 1.93 2bn6A14 LEU 678 HB3 -0.07 0.07 0.01 -0.04 1.64 1.62 2bn6A14 LEU 678 HG -0.19 -0.04 0.03 -0.04 1.64 1.40 2bn6A14 LEU 678 HD13 -0.16 -0.02 -0.23 -0.04 0.93 0.48 2bn6A14 LEU 678 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2bn6A14 LYS 679 H -0.01 0.30 -0.63 -0.55 8.42 7.52 2bn6A14 LYS 679 HA 0.02 0.18 0.69 -0.75 4.32 4.45 2bn6A14 LYS 679 HB2 0.01 -0.01 0.20 -0.04 1.87 2.03 2bn6A14 LYS 679 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 2bn6A14 LYS 679 HG2 0.00 -0.00 0.14 -0.04 1.46 1.55 2bn6A14 LYS 679 HG3 0.02 0.06 -0.00 -0.04 1.46 1.49 2bn6A14 LYS 679 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 2bn6A14 LYS 679 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 2bn6A14 LYS 679 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2bn6A14 LYS 679 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2bn6A14 ASN 680 H 0.15 0.28 -0.62 -0.55 8.53 7.79 2bn6A14 ASN 680 HA 0.06 0.05 0.46 -0.75 4.76 4.58 2bn6A14 ASN 680 HB2 0.31 0.41 0.21 -0.04 2.88 3.76 2bn6A14 ASN 680 HB3 0.15 -0.07 0.09 -0.04 2.79 2.91 2bn6A14 ASN 680 HD21 0.05 0.10 0.02 -0.04 7.03 7.16 2bn6A14 ASN 680 HD22 0.01 -0.04 0.03 -0.04 7.74 7.69 2bn6A14 LYS 681 H -0.01 0.00 0.10 -0.55 8.42 7.96 2bn6A14 LYS 681 HA -0.04 -0.13 0.37 -0.75 4.32 3.77 2bn6A14 LYS 681 HB2 0.07 0.13 -0.46 -0.04 1.87 1.56 2bn6A14 LYS 681 HB3 0.02 0.07 0.26 -0.04 1.79 2.10 2bn6A14 LYS 681 HG2 -0.03 -0.00 -0.01 -0.04 1.46 1.37 2bn6A14 LYS 681 HG3 -0.10 -0.10 0.00 -0.04 1.46 1.23 2bn6A14 LYS 681 HD2 -0.02 -0.11 -0.10 -0.04 1.69 1.42 2bn6A14 LYS 681 HD3 0.04 0.12 0.01 -0.04 1.68 1.81 2bn6A14 LYS 681 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2bn6A14 LYS 681 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.81 2bn6A14 GLN 682 H -0.02 -0.13 0.12 -0.55 8.47 7.90 2bn6A14 GLN 682 HA -0.00 0.32 0.92 -0.75 4.36 4.85 2bn6A14 GLN 682 HB2 -0.01 -0.09 0.04 -0.04 2.15 2.05 2bn6A14 GLN 682 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 2bn6A14 GLN 682 HG2 0.01 0.21 -0.23 -0.04 2.40 2.35 2bn6A14 GLN 682 HG3 0.00 -0.18 -0.32 -0.04 2.39 1.85 2bn6A14 GLN 682 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2bn6A14 GLN 682 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2bn6A14 ASN 683 H -0.02 -0.07 0.09 -0.55 8.53 7.98 2bn6A14 ASN 683 HA -0.01 0.29 0.65 -0.75 4.76 4.94 2bn6A14 ASN 683 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 2bn6A14 ASN 683 HB3 -0.01 0.08 -0.14 -0.04 2.79 2.68 2bn6A14 ASN 683 HD21 -0.01 0.03 0.00 -0.04 7.03 7.01 2bn6A14 ASN 683 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69